Mrv1572004221603312D          

  7  6  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017084

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N/c1-3-5-6-7-4-2/h7H,3-6H2,1-2H3

> <INCHI_KEY>
QHCCDDQKNUYGNC-UHFFFAOYSA-N

> <FORMULA>
C6H15N

> <MOLECULAR_WEIGHT>
101.193

> <EXACT_MASS>
101.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.79024348985686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl(ethyl)amine

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.4878284976666662

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.623468147755833

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
33.315599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butethamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Ethyl-N-butylamine

> <CAS>
13360-63-9

> <SYNONYMS>
butyl(ethyl)amine

$$$$